1-(4-amino-2-methylphenyl)-3-butylurea

C12H19N3O — CID 28785624

IUPAC1-(4-amino-2-methylphenyl)-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(N)cc1C
InChIInChI=1S/C12H19N3O/c1-3-4-7-14-12(16)15-11-6-5-10(13)8-9(11)2/h5-6,8H,3-4,7,13H2,1-2H3,(H2,14,15,16)
InChIKeyDVIXHAKCOFRQLV-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.50
Rot. Bonds4

About 1-(4-amino-2-methylphenyl)-3-butylurea

1-(4-amino-2-methylphenyl)-3-butylurea (PubChem CID 28785624) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-(4-amino-2-methylphenyl)-3-butylurea.

Molecular Properties

Compound Name1-(4-amino-2-methylphenyl)-3-butylurea
PubChem CID28785624
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name1-(4-amino-2-methylphenyl)-3-butylurea
SMILESCCCCNC(=O)Nc1ccc(N)cc1C
InChIInChI=1S/C12H19N3O/c1-3-4-7-14-12(16)15-11-6-5-10(13)8-9(11)2/h5-6,8H,3-4,7,13H2,1-2H3,(H2,14,15,16)
InChIKeyDVIXHAKCOFRQLV-UHFFFAOYSA-N
XLogP2.50
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[2-methyl-4-[3-methyl-4-(octadecylcarbamoylamino)phenyl]phenyl]-3-octadecylurea
CID 15667709
1-(4-aminophenyl)-3-butylurea
CID 28785616
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
N-(4-amino-2-methylphenyl)propanamide
CID 839309
1-[4-(diethylamino)-2-methylphenyl]-3-dodecylurea
CID 20826590
1-butyl-3-(3-methyl-4-pyridinyl)urea
CID 103881201
1-(2-bromo-4-methylphenyl)-3-butylurea
CID 28787465
N-(4-amino-2-methylphenyl)-2-heptoxypropanamide
CID 43127072
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
1-butyl-3-[2-methyl-5-(trifluoromethyl)phenyl]urea
CID 115670789
N-(4-amino-2-methylphenyl)-2-methylpropanamide
CID 960642
1-butyl-3-[5-[(carbamoylamino)carbamoyl]-2-methylphenyl]urea
CID 166386334

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-methylphenyl)-3-butylurea?
The IUPAC name of 1-(4-amino-2-methylphenyl)-3-butylurea (CID 28785624) is 1-(4-amino-2-methylphenyl)-3-butylurea.
What is the SMILES notation for 1-(4-amino-2-methylphenyl)-3-butylurea?
The canonical SMILES for 1-(4-amino-2-methylphenyl)-3-butylurea is CCCCNC(=O)Nc1ccc(N)cc1C.
What is the InChIKey of 1-(4-amino-2-methylphenyl)-3-butylurea?
The InChIKey is DVIXHAKCOFRQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-4-7-14-12(16)15-11-6-5-10(13)8-9(11)2/h5-6,8H,3-4,7,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(4-amino-2-methylphenyl)-3-butylurea?
1-(4-amino-2-methylphenyl)-3-butylurea has a molecular weight of 221.30 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-methylphenyl)-3-butylurea is sourced from PubChem (CID 28785624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).